1-[phenyl(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1H-1,2,3,4-tetrazole

• ChemBase ID: 636004
• Molecular Formular: C16H13N7
• Molecular Mass: 303.32132
• Monoisotopic Mass: 303.12324345
• SMILES: c1(nc(n[nH]1)c1ccccc1)C(n1nnnc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1n[nH]c(n1)C(n1cnnn1)c1ccccc1
• InChI: InChI=1S/C16H13N7/c1-3-7-12(8-4-1)14(23-11-17-21-22-23)16-18-15(19-20-16)13-9-5-2-6-10-13/h1-11,14H,(H,18,19,20)
• InChIKey: BBLOXUSHJVIKLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[phenyl(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 1-[phenyl(5-phenyl-2H-1,2,4-triazol-3-yl)methyl]-1,2,3,4-tetrazole
• Synonyms: 1-[phenyl(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1H-tetrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.333646
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0987487
• LogD (pH = 7.4): 3.0529382
• Log P: 3.0993795
• Molar Refractivity: 110.1047 cm^3
• Polarizability: 32.52972 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.58
• LOG S: -3.62
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 4